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<p>I will try, but I dont have a redmine account yet,</p>
<p>so it will take a few minutes.</p>
<p>regards Martin<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> gromacs.org_gmx-developers-bounces@maillist.sys.kth.se <gromacs.org_gmx-developers-bounces@maillist.sys.kth.se> on behalf of Berk Hess <hess@kth.se><br>
<b>Sent:</b> Friday, August 2, 2019 4:40:06 PM<br>
<b>To:</b> gmx-developers@gromacs.org<br>
<b>Subject:</b> Re: [gmx-developers] Missing dihedral define</font>
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<div class="moz-cite-prefix">Thanks for reporting this.<br>
<br>
Could you file an issue on redmine.gromacs.org and attach the input files needed to reproduce this?<br>
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Cheers,<br>
<br>
Berk<br>
<br>
On 02/08/2019 16.34, Zachmann, Martin wrote:<br>
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<p>Hello</p>
<p>there is a separate residue for charged GLN (QLN) in the OPLS-forcefield file aminoacids.rtp.</p>
<p>This residue uses the preprocessor define "<span>dih_GLN_chi4_C_C_O_H</span>" for a dihedral parameter set.</p>
<p>However, this macro is not defined anywhere (esp. not in ffbonded.itp with all the others).</p>
<p>The reason why grompp does not complain, is because the function push_bond() uses sscanf</p>
<p><span> nread = sscanf(line,format,&cc[0],</span>.....</p>
<p>expecting double values. When strings are read instead, the variable nread is zero, and grompp assumes</p>
<p>default values for this dihedral.</p>
<p>If I'm correct, we should either delete the non-existing macro, or have to add values for this dihedral.</p>
<p>Thank you for your time,</p>
<p>regards Martin<br>
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